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39 #include "enerdata_utils.h"
41 #include "gromacs/mdtypes/enerdata.h"
42 #include "gromacs/mdtypes/inputrec.h"
43 #include "gromacs/utility/fatalerror.h"
44 #include "gromacs/utility/smalloc.h"
46 gmx_enerdata_t::gmx_enerdata_t(int numEnergyGroups, int numFepLambdas) :
47 grpp(numEnergyGroups),
48 enerpart_lambda(numFepLambdas == 0 ? 0 : numFepLambdas + 1),
49 foreign_grpp(numEnergyGroups)
53 static real sum_v(int n, gmx::ArrayRef<const real> v)
59 for (i = 0; (i < n); i++)
67 void sum_epot(gmx_grppairener_t* grpp, real* epot)
71 /* Accumulate energies */
72 epot[F_COUL_SR] = sum_v(grpp->nener, grpp->ener[egCOULSR]);
73 epot[F_LJ] = sum_v(grpp->nener, grpp->ener[egLJSR]);
74 epot[F_LJ14] = sum_v(grpp->nener, grpp->ener[egLJ14]);
75 epot[F_COUL14] = sum_v(grpp->nener, grpp->ener[egCOUL14]);
77 /* lattice part of LR doesnt belong to any group
78 * and has been added earlier
80 epot[F_BHAM] = sum_v(grpp->nener, grpp->ener[egBHAMSR]);
83 for (i = 0; (i < F_EPOT); i++)
85 if (i != F_DISRESVIOL && i != F_ORIRESDEV)
87 epot[F_EPOT] += epot[i];
92 void sum_dhdl(gmx_enerdata_t* enerd, gmx::ArrayRef<const real> lambda, const t_lambda& fepvals)
96 enerd->dvdl_lin[efptVDW] += enerd->term[F_DVDL_VDW]; /* include dispersion correction */
97 enerd->term[F_DVDL] = 0.0;
98 for (int i = 0; i < efptNR; i++)
100 if (fepvals.separate_dvdl[i])
102 /* could this be done more readably/compactly? */
105 case (efptMASS): index = F_DKDL; break;
106 case (efptCOUL): index = F_DVDL_COUL; break;
107 case (efptVDW): index = F_DVDL_VDW; break;
108 case (efptBONDED): index = F_DVDL_BONDED; break;
109 case (efptRESTRAINT): index = F_DVDL_RESTRAINT; break;
110 default: index = F_DVDL; break;
112 enerd->term[index] = enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
115 fprintf(debug, "dvdl-%s[%2d]: %f: non-linear %f + linear %f\n", efpt_names[i], i,
116 enerd->term[index], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
121 enerd->term[F_DVDL] += enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
124 fprintf(debug, "dvd-%sl[%2d]: %f: non-linear %f + linear %f\n", efpt_names[0], i,
125 enerd->term[F_DVDL], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
130 if (fepvals.separate_dvdl[efptBONDED])
132 enerd->term[F_DVDL_BONDED] += enerd->term[F_DVDL_CONSTR];
136 enerd->term[F_DVDL] += enerd->term[F_DVDL_CONSTR];
139 for (int i = 0; i < fepvals.n_lambda; i++)
141 /* note we are iterating over fepvals here!
142 For the current lam, dlam = 0 automatically,
143 so we don't need to add anything to the
144 enerd->enerpart_lambda[0] */
146 /* we don't need to worry about dvdl_lin contributions to dE at
147 current lambda, because the contributions to the current
148 lambda are automatically zeroed */
150 double& enerpart_lambda = enerd->enerpart_lambda[i + 1];
152 for (gmx::index j = 0; j < lambda.ssize(); j++)
154 /* Note that this loop is over all dhdl components, not just the separated ones */
155 const double dlam = fepvals.all_lambda[j][i] - lambda[j];
157 enerpart_lambda += dlam * enerd->dvdl_lin[j];
159 /* Constraints can not be evaluated at foreign lambdas, so we add
160 * a linear extrapolation. This is an approximation, but usually
161 * quite accurate since constraints change little between lambdas.
163 if ((j == efptBONDED && fepvals.separate_dvdl[efptBONDED])
164 || (j == efptFEP && !fepvals.separate_dvdl[efptBONDED]))
166 enerpart_lambda += dlam * enerd->term[F_DVDL_CONSTR];
169 if (j == efptMASS && !fepvals.separate_dvdl[j])
171 enerpart_lambda += dlam * enerd->term[F_DKDL];
176 fprintf(debug, "enerdiff lam %g: (%15s), non-linear %f linear %f*%f\n",
177 fepvals.all_lambda[j][i], efpt_names[j],
178 enerpart_lambda - enerd->enerpart_lambda[0], dlam, enerd->dvdl_lin[j]);
183 /* The constrain contribution is now included in other terms, so clear it */
184 enerd->term[F_DVDL_CONSTR] = 0;
188 void reset_foreign_enerdata(gmx_enerdata_t* enerd)
192 /* First reset all foreign energy components. Foreign energies always called on
193 neighbor search steps */
194 for (i = 0; (i < egNR); i++)
196 for (j = 0; (j < enerd->grpp.nener); j++)
198 enerd->foreign_grpp.ener[i][j] = 0.0;
202 /* potential energy components */
203 for (i = 0; (i <= F_EPOT); i++)
205 enerd->foreign_term[i] = 0.0;
209 void reset_enerdata(gmx_enerdata_t* enerd)
213 /* First reset all energy components. */
214 for (i = 0; (i < egNR); i++)
216 for (j = 0; (j < enerd->grpp.nener); j++)
218 enerd->grpp.ener[i][j] = 0.0;
221 for (i = 0; i < efptNR; i++)
223 enerd->dvdl_lin[i] = 0.0;
224 enerd->dvdl_nonlin[i] = 0.0;
227 /* Normal potential energy components */
228 for (i = 0; (i <= F_EPOT); i++)
230 enerd->term[i] = 0.0;
232 enerd->term[F_DVDL] = 0.0;
233 enerd->term[F_DVDL_COUL] = 0.0;
234 enerd->term[F_DVDL_VDW] = 0.0;
235 enerd->term[F_DVDL_BONDED] = 0.0;
236 enerd->term[F_DVDL_RESTRAINT] = 0.0;
237 enerd->term[F_DKDL] = 0.0;
238 std::fill(enerd->enerpart_lambda.begin(), enerd->enerpart_lambda.end(), 0);
239 /* reset foreign energy data - separate function since we also call it elsewhere */
240 reset_foreign_enerdata(enerd);